1-(2-butoxy-6-chloro-4-pyridinyl)-3-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,5-b]pyridin-5-yl)amino]urea

C21H28ClN7O2 — CID 51031007

IUPAC1-(2-butoxy-6-chloro-4-pyridinyl)-3-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,5-b]pyridin-5-yl)amino]urea
SMILESCCCCOc1cc(NC(=O)NNc2cc(C(C)C)c3c(n2)c(C)nn3C)cc(Cl)n1
InChIInChI=1S/C21H28ClN7O2/c1-6-7-8-31-18-10-14(9-16(22)24-18)23-21(30)27-26-17-11-15(12(2)3)20-19(25-17)13(4)28-29(20)5/h9-12H,6-8H2,1-5H3,(H,25,26)(H2,23,24,27,30)
InChIKeySVFPVDOPVVESRT-UHFFFAOYSA-N
MW445.96 g/mol
LogP4.78
Rot. Bonds8

About 1-(2-butoxy-6-chloro-4-pyridinyl)-3-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,5-b]pyridin-5-yl)amino]urea

1-(2-butoxy-6-chloro-4-pyridinyl)-3-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,5-b]pyridin-5-yl)amino]urea (PubChem CID 51031007) has the molecular formula C21H28ClN7O2 and a molecular weight of 445.96 g/mol. Its IUPAC name is 1-(2-butoxy-6-chloro-4-pyridinyl)-3-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,5-b]pyridin-5-yl)amino]urea.

Molecular Properties

Compound Name1-(2-butoxy-6-chloro-4-pyridinyl)-3-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,5-b]pyridin-5-yl)amino]urea
PubChem CID51031007
Molecular FormulaC21H28ClN7O2
Molecular Weight445.96 g/mol
Exact Mass445.20
IUPAC Name1-(2-butoxy-6-chloro-4-pyridinyl)-3-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,5-b]pyridin-5-yl)amino]urea
SMILESCCCCOc1cc(NC(=O)NNc2cc(C(C)C)c3c(n2)c(C)nn3C)cc(Cl)n1
InChIInChI=1S/C21H28ClN7O2/c1-6-7-8-31-18-10-14(9-16(22)24-18)23-21(30)27-26-17-11-15(12(2)3)20-19(25-17)13(4)28-29(20)5/h9-12H,6-8H2,1-5H3,(H,25,26)(H2,23,24,27,30)
InChIKeySVFPVDOPVVESRT-UHFFFAOYSA-N
XLogP4.78
TPSA105.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.96
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

AB-22
CID 81689736
1-[2-Chloro-6-(cyclopropylmethoxy)-4-pyridinyl]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)amino]urea
CID 145966230
1-(2-Chloro-6-propan-2-yloxy-4-pyridinyl)-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)amino]urea
CID 145976329
1-(2-Chloro-6-methoxy-4-pyridinyl)-3-[(1-methyl-4-phenylpyrazolo[5,4-b]pyridin-6-yl)amino]urea
CID 168282294
1-(2-Butoxy-6-chloro-4-pyridinyl)-3-[[4-(4-fluorophenyl)-1-methylpyrazolo[5,4-b]pyridin-6-yl]amino]urea
CID 168288055
1-[2-Chloro-6-(2-fluoroethoxy)-4-pyridinyl]-3-[[4-(4-fluorophenyl)-1-methylpyrazolo[5,4-b]pyridin-6-yl]amino]urea
CID 168293778
1-(2-Chloro-6-ethoxy-4-pyridinyl)-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)-(2-hydroxyethyl)amino]urea
CID 86303735
1-[2-Chloro-6-(2-methoxyethoxy)-4-pyridinyl]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)-(2-hydroxyethyl)amino]urea
CID 89833012
1-[(1,3-Dimethyl-7-propan-2-ylpyrazolo[4,3-b]pyridin-5-yl)amino]-3-[2-methoxy-6-(trifluoromethyl)pyridin-4-yl]urea
CID 68187841
1-[2-Chloro-6-(2-fluoroethoxy)-4-pyridinyl]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)amino]urea
CID 122380021
1-(2-Chloro-6-ethoxy-4-pyridinyl)-3-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,5-b]pyridin-5-yl)amino]urea
CID 52911905
1-(2-Chloro-6-methoxy-4-pyridinyl)-3-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,5-b]pyridin-5-yl)amino]urea
CID 52911960

Frequently Asked Questions

What is the IUPAC name of 1-(2-butoxy-6-chloro-4-pyridinyl)-3-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,5-b]pyridin-5-yl)amino]urea?
The IUPAC name of 1-(2-butoxy-6-chloro-4-pyridinyl)-3-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,5-b]pyridin-5-yl)amino]urea (CID 51031007) is 1-(2-butoxy-6-chloro-4-pyridinyl)-3-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,5-b]pyridin-5-yl)amino]urea.
What is the SMILES notation for 1-(2-butoxy-6-chloro-4-pyridinyl)-3-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,5-b]pyridin-5-yl)amino]urea?
The canonical SMILES for 1-(2-butoxy-6-chloro-4-pyridinyl)-3-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,5-b]pyridin-5-yl)amino]urea is CCCCOc1cc(NC(=O)NNc2cc(C(C)C)c3c(n2)c(C)nn3C)cc(Cl)n1.
What is the InChIKey of 1-(2-butoxy-6-chloro-4-pyridinyl)-3-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,5-b]pyridin-5-yl)amino]urea?
The InChIKey is SVFPVDOPVVESRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN7O2/c1-6-7-8-31-18-10-14(9-16(22)24-18)23-21(30)27-26-17-11-15(12(2)3)20-19(25-17)13(4)28-29(20)5/h9-12H,6-8H2,1-5H3,(H,25,26)(H2,23,24,27,30).
What are the key properties of 1-(2-butoxy-6-chloro-4-pyridinyl)-3-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,5-b]pyridin-5-yl)amino]urea?
1-(2-butoxy-6-chloro-4-pyridinyl)-3-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,5-b]pyridin-5-yl)amino]urea has a molecular weight of 445.96 g/mol, XLogP of 4.78, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butoxy-6-chloro-4-pyridinyl)-3-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,5-b]pyridin-5-yl)amino]urea is sourced from PubChem (CID 51031007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).